4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

C23H15ClF3N5O6S2 — CID 156895291

IUPAC4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H15ClF3N5O6S2/c1-2-39(34,35)18-8-9-19(32-22(33)31(12-28-32)14-5-3-4-13(24)10-14)30-20(18)21-29-16-11-15(6-7-17(16)38-21)40(36,37)23(25,26)27/h3-12H,2H2,1H3
InChIKeyGPHZMQWWJSUEDY-UHFFFAOYSA-N
MW613.98 g/mol
LogP3.97
Rot. Bonds6

About 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 156895291) has the molecular formula C23H15ClF3N5O6S2 and a molecular weight of 613.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
PubChem CID156895291
Molecular FormulaC23H15ClF3N5O6S2
Molecular Weight613.98 g/mol
Exact Mass613.01
IUPAC Name4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H15ClF3N5O6S2/c1-2-39(34,35)18-8-9-19(32-22(33)31(12-28-32)14-5-3-4-13(24)10-14)30-20(18)21-29-16-11-15(6-7-17(16)38-21)40(36,37)23(25,26)27/h3-12H,2H2,1H3
InChIKeyGPHZMQWWJSUEDY-UHFFFAOYSA-N
XLogP3.97
TPSA147.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (CID 156895291) is 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is CCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is GPHZMQWWJSUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O6S2/c1-2-39(34,35)18-8-9-19(32-22(33)31(12-28-32)14-5-3-4-13(24)10-14)30-20(18)21-29-16-11-15(6-7-17(16)38-21)40(36,37)23(25,26)27/h3-12H,2H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?
4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 613.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156895291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).